MMsINC Database Search


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MMsINC code: MMs00095266

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1C

InChI:

InChI=1/C21H24N2O2/c1-15-9-5-6-12-17(15)20(24)23-19-14-8-7-13-18(19)21(25)22-16-10-3-2-4-11-16/h5-9,12-14,16H,2-4,10-11H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3445 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.44606	SlogP: 4.30982	Reactive groups: 0

Topological Properties
Globularity: 0.0573537	Sterimol/B1: 2.56863	Sterimol/B2: 4.53148	Sterimol/B3: 5.70027
Sterimol/B4: 6.90202	Sterimol/L: 15.9537

Surface and Volume Properties
Accessible surface: 610.743	Positive charged surface: 403.816	Negative charged surface: 206.927	Volume: 342
Hydrophobic surface: 569.598	Hydrophilic surface: 41.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.